N-(2,3-dimethylquinoxalin-6-yl)-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 685787
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: C(=O)(N1CCN(C(=O)COC)CCC1)Nc1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)Nc1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C19H25N5O3/c1-13-14(2)21-17-11-15(5-6-16(17)20-13)22-19(26)24-8-4-7-23(9-10-24)18(25)12-27-3/h5-6,11H,4,7-10,12H2,1-3H3,(H,22,26)
• InChIKey: TYAJDXNADZELAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dimethylquinoxalin-6-yl)-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(2,3-dimethylquinoxalin-6-yl)-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-(2,3-dimethylquinoxalin-6-yl)-4-(methoxyacetyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.117959
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.12704025
• LogD (pH = 7.4): -0.12681587
• Log P: -0.12681222
• Molar Refractivity: 101.6066 cm^3
• Polarizability: 39.66584 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.39
• LOG S: -3.1
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 3